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Influence of local strain caused by cycloaddition on the band gap control of functionalized single-walled carbon
Yutaka Maeda1, Kiyonori Kuroda1, Haruto Tambo1
1Department of Chemistry, Tokyo Gakugei University Tokyo 184-8501 Japan ymaeda@u-gakugei.ac.jp.
Abstract:
Fine control of the band gap of single-walled carbon nanotubes (SWNTs) has been achieved by the functionalization with dibromoalkanes, namely, 1,3-dibromopropane (1a), 1,4-dibromobutane (1b), 1,5-dibromopentane (1c), and 1,8-bis(bromomethyl)naphthalene (1d). Red-shifted photoluminescence (PL) peaks observed at 1215-1242 nm were assigned to the local band gaps of the chemically functionalized SWNTs 2a, 2b, 2c, and 2d, respectively. Density functional theory (DFT) and time-dependent DFT calculations for 2a-2d suggest that "local strain" induced by cycloaddition plays an important role in tuning the local band gap energies of functionalized SWNTs.
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